EHV
Summary
| Name: | (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid |
| Formula: | C11 H11 Br O4 |
| Formal charge: | 0 |
| Formula weight: | 287.107 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-4-(2-bromanyl-6-methyl-phenyl)-2-oxidanyl-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cc1cccc(c1C(CC(C(O)=O)O)=O)Br |
| InChI | InChI | 1.03 | InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1 |
| InChIKey | InChI | 1.03 | IVYZFNJLGIAMIT-VIFPVBQESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cccc(Br)c1C(=O)C[C@H](O)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1C(=O)C[C@@H](C(=O)O)O)Br |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1cccc(c1C(=O)CC(C(=O)O)O)Br |
